(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol

C19H31NO2 — CID 93162945

IUPAC(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CCC(C)C)Cc1cccc(OC)c1
InChIInChI=1S/C19H31NO2/c1-5-6-9-18(21)15-20(12-11-16(2)3)14-17-8-7-10-19(13-17)22-4/h5,7-8,10,13,16,18,21H,1,6,9,11-12,14-15H2,2-4H3/t18-/m0/s1
InChIKeyVEQPWIXQGATUEY-SFHVURJKSA-N
MW305.46 g/mol
LogP3.87
Rot. Bonds11

About (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol

(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol (PubChem CID 93162945) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
PubChem CID93162945
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CN(CCC(C)C)Cc1cccc(OC)c1
InChIInChI=1S/C19H31NO2/c1-5-6-9-18(21)15-20(12-11-16(2)3)14-17-8-7-10-19(13-17)22-4/h5,7-8,10,13,16,18,21H,1,6,9,11-12,14-15H2,2-4H3/t18-/m0/s1
InChIKeyVEQPWIXQGATUEY-SFHVURJKSA-N
XLogP3.87
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-methoxyphenoxy)-3-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93162938
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93162946
(2R)-1-[2-methoxyethyl-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]amino]hex-5-en-2-ol
CID 7415804
(2S)-1-[(4-methoxyphenyl)methyl-propylamino]hex-5-en-2-ol
CID 93160609
1-[(3-methylphenyl)methyl-(2-methylpropyl)amino]hex-5-en-2-ol
CID 46007409
(2S)-1-[(4-methoxyphenyl)methyl-(3-methoxypropyl)amino]hex-5-en-2-ol
CID 93160585
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
CID 93162073
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 93163167
1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-prop-2-enoxypropan-2-ol
CID 46007442
1-(3-methoxyphenyl)non-8-en-2-ol
CID 107008507
(2S)-1-(4-methoxyphenoxy)-3-[3-methylbutyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 93163150
1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 46007693

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol (CID 93162945) is (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol is C=CCC[C@H](O)CN(CCC(C)C)Cc1cccc(OC)c1.
What is the InChIKey of (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol?
The InChIKey is VEQPWIXQGATUEY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H31NO2/c1-5-6-9-18(21)15-20(12-11-16(2)3)14-17-8-7-10-19(13-17)22-4/h5,7-8,10,13,16,18,21H,1,6,9,11-12,14-15H2,2-4H3/t18-/m0/s1.
What are the key properties of (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol?
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol has a molecular weight of 305.46 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]hex-5-en-2-ol is sourced from PubChem (CID 93162945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).